(1S,2R,3aS,7aS)-1-benzoyl-7a-hydroxy-3a-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,5,6,7-hexahydroinden-4-one

C23H31BO5 — CID 154712083

IUPAC(1S,2R,3aS,7aS)-1-benzoyl-7a-hydroxy-3a-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,5,6,7-hexahydroinden-4-one
SMILESCC1(C)OB([C@@H]2C[C@]3(C)C(=O)CCC[C@]3(O)[C@H]2C(=O)c2ccccc2)OC1(C)C
InChIInChI=1S/C23H31BO5/c1-20(2)21(3,4)29-24(28-20)16-14-22(5)17(25)12-9-13-23(22,27)18(16)19(26)15-10-7-6-8-11-15/h6-8,10-11,16,18,27H,9,12-14H2,1-5H3/t16-,18-,22-,23+/m1/s1
InChIKeyVUPWSFAYEPLYAJ-ZDZLMVPKSA-N
MW398.31 g/mol
LogP3.84
Rot. Bonds3

About (1S,2R,3aS,7aS)-1-benzoyl-7a-hydroxy-3a-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,5,6,7-hexahydroinden-4-one

(1S,2R,3aS,7aS)-1-benzoyl-7a-hydroxy-3a-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,5,6,7-hexahydroinden-4-one (PubChem CID 154712083) has the molecular formula C23H31BO5 and a molecular weight of 398.31 g/mol. Its IUPAC name is (1S,2R,3aS,7aS)-1-benzoyl-7a-hydroxy-3a-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,5,6,7-hexahydroinden-4-one.

Molecular Properties

Compound Name(1S,2R,3aS,7aS)-1-benzoyl-7a-hydroxy-3a-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,5,6,7-hexahydroinden-4-one
PubChem CID154712083
Molecular FormulaC23H31BO5
Molecular Weight398.31 g/mol
Exact Mass398.23
IUPAC Name(1S,2R,3aS,7aS)-1-benzoyl-7a-hydroxy-3a-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,5,6,7-hexahydroinden-4-one
SMILESCC1(C)OB([C@@H]2C[C@]3(C)C(=O)CCC[C@]3(O)[C@H]2C(=O)c2ccccc2)OC1(C)C
InChIInChI=1S/C23H31BO5/c1-20(2)21(3,4)29-24(28-20)16-14-22(5)17(25)12-9-13-23(22,27)18(16)19(26)15-10-7-6-8-11-15/h6-8,10-11,16,18,27H,9,12-14H2,1-5H3/t16-,18-,22-,23+/m1/s1
InChIKeyVUPWSFAYEPLYAJ-ZDZLMVPKSA-N
XLogP3.84
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.31
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (1S,2R,3aS,7aS)-1-benzoyl-7a-hydroxy-3a-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,5,6,7-hexahydroinden-4-one with MolForge

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Related Compounds

4-Benzoyl-3a-hydroxy-7a-methyl-5-propyl-octahydro-inden-1-one
CID 102483126
2-(4,4-dimethyl-2,6-dioxocyclohexyl)-2-hydroxy-1H-indene-1,3(2H)-dione
CID 740422
(1S,3aS,7aS)-1-benzoyl-7a-hydroxy-3a-methyl-1,2,3,5,6,7-hexahydroinden-4-one
CID 11288756
(3aS,4S,7aS)-4-benzoyl-3a-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydroinden-1-one
CID 101239827
(3aR,4R,5S,7aR)-4-benzoyl-5-ethyl-3a-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydroinden-1-one
CID 101729464
(4aS,5S,6R,8aS)-5-benzoyl-4a-hydroxy-8a-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one
CID 102346153
(3aS,4S,5R,7aS)-4-benzoyl-3a-hydroxy-7a-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3,4,5,6,7-hexahydroinden-1-one
CID 102346156
(3aS,4S,5S,6aS)-4-benzoyl-5-cyclohexyl-3a-hydroxy-6a-methyl-3,4,5,6-tetrahydro-2H-pentalen-1-one
CID 102483125
(3aS,7aR)-7a-benzyl-3a-hydroxy-3,4,6,7-tetrahydro-2H-indene-1,5-dione
CID 102575745
(3aS,7aR)-3a-hydroxy-7a-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3,4,6,7-tetrahydro-2H-indene-1,5-dione
CID 102575749
2-(4',4'-Dimethylcyclohexane-2',6'-dione-1'-yl)-2-hydroxyindane-1,3-dione
CID 129839218
(3aS,7aS)-3a-hydroxy-7a-(3-phenylpropyl)-3,4,6,7-tetrahydro-2H-indene-1,5-dione
CID 135006723

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3aS,7aS)-1-benzoyl-7a-hydroxy-3a-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,5,6,7-hexahydroinden-4-one?
The IUPAC name of (1S,2R,3aS,7aS)-1-benzoyl-7a-hydroxy-3a-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,5,6,7-hexahydroinden-4-one (CID 154712083) is (1S,2R,3aS,7aS)-1-benzoyl-7a-hydroxy-3a-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,5,6,7-hexahydroinden-4-one.
What is the SMILES notation for (1S,2R,3aS,7aS)-1-benzoyl-7a-hydroxy-3a-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,5,6,7-hexahydroinden-4-one?
The canonical SMILES for (1S,2R,3aS,7aS)-1-benzoyl-7a-hydroxy-3a-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,5,6,7-hexahydroinden-4-one is CC1(C)OB([C@@H]2C[C@]3(C)C(=O)CCC[C@]3(O)[C@H]2C(=O)c2ccccc2)OC1(C)C.
What is the InChIKey of (1S,2R,3aS,7aS)-1-benzoyl-7a-hydroxy-3a-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,5,6,7-hexahydroinden-4-one?
The InChIKey is VUPWSFAYEPLYAJ-ZDZLMVPKSA-N. The full InChI is InChI=1S/C23H31BO5/c1-20(2)21(3,4)29-24(28-20)16-14-22(5)17(25)12-9-13-23(22,27)18(16)19(26)15-10-7-6-8-11-15/h6-8,10-11,16,18,27H,9,12-14H2,1-5H3/t16-,18-,22-,23+/m1/s1.
What are the key properties of (1S,2R,3aS,7aS)-1-benzoyl-7a-hydroxy-3a-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,5,6,7-hexahydroinden-4-one?
(1S,2R,3aS,7aS)-1-benzoyl-7a-hydroxy-3a-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,5,6,7-hexahydroinden-4-one has a molecular weight of 398.31 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3aS,7aS)-1-benzoyl-7a-hydroxy-3a-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,5,6,7-hexahydroinden-4-one is sourced from PubChem (CID 154712083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).